Program PWSCF v.5.4.0 starts on 3Aug2017 at 20:28:24 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 70 58 16 4047 3028 442 Max 71 59 17 4055 3047 445 Sum 2549 2095 583 145845 109269 15935 bravais-lattice index = 14 lattice parameter (alat) = 8.9775 a.u. unit-cell volume = 1474.6631 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 325.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.977521 celldm(2)= 1.221841 celldm(3)= 1.668049 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.221841 0.000000 ) a(3) = ( 0.000000 0.000000 1.668049 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.818437 -0.000000 ) b(3) = ( 0.000000 0.000000 0.599503 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) Na 9.00 22.98980 Na( 1.00) B 3.00 10.81100 B( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8340245 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8340245 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8340245 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8340245 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.1998343), wk = 0.0333333 k( 3) = ( 0.0000000 0.2046093 -0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2046093 0.1998343), wk = 0.0666667 k( 5) = ( 0.0000000 -0.4092186 0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.4092186 0.1998343), wk = 0.0333333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 0.1998343), wk = 0.0666667 k( 9) = ( 0.2000000 0.2046093 -0.0000000), wk = 0.0666667 k( 10) = ( 0.2000000 0.2046093 0.1998343), wk = 0.1333333 k( 11) = ( 0.2000000 -0.4092186 0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.4092186 0.1998343), wk = 0.0666667 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 -0.0000000 0.1998343), wk = 0.0666667 k( 15) = ( 0.4000000 0.2046093 -0.0000000), wk = 0.0666667 k( 16) = ( 0.4000000 0.2046093 0.1998343), wk = 0.1333333 k( 17) = ( 0.4000000 -0.4092186 0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.4092186 0.1998343), wk = 0.0666667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0333333 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0666667 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0333333 k( 7) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0666667 k( 9) = ( 0.2000000 0.2500000 0.0000000), wk = 0.0666667 k( 10) = ( 0.2000000 0.2500000 0.3333333), wk = 0.1333333 k( 11) = ( 0.2000000 -0.5000000 0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.5000000 0.3333333), wk = 0.0666667 k( 13) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0666667 k( 15) = ( 0.4000000 0.2500000 0.0000000), wk = 0.0666667 k( 16) = ( 0.4000000 0.2500000 0.3333333), wk = 0.1333333 k( 17) = ( 0.4000000 -0.5000000 0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.5000000 0.3333333), wk = 0.0666667 Dense grid: 145845 G-vectors FFT dimensions: ( 54, 64, 90) Smooth grid: 109269 G-vectors FFT dimensions: ( 48, 60, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.72 Mb ( 766, 62) NL pseudopotentials 0.84 Mb ( 383, 144) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 4048) G-vector shells 0.02 Mb ( 1970) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.90 Mb ( 766, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.27 Mb ( 144, 2, 62) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 51.98557, renormalised to 52.00000 Starting wfc are 100 randomized atomic wfcs total cpu time spent up to now is 4.4 secs per-process dynamical memory: 4.0 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 total cpu time spent up to now is 11.1 secs total energy = -250.35526340 Ry Harris-Foulkes estimate = -252.35376234 Ry estimated scf accuracy < 3.19702871 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.15E-03, avg # of iterations = 2.7 total cpu time spent up to now is 18.0 secs total energy = -250.96572958 Ry Harris-Foulkes estimate = -251.37162804 Ry estimated scf accuracy < 0.68401104 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-03, avg # of iterations = 2.1 total cpu time spent up to now is 24.4 secs total energy = -251.13976842 Ry Harris-Foulkes estimate = -251.15467805 Ry estimated scf accuracy < 0.03193246 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.14E-05, avg # of iterations = 4.3 total cpu time spent up to now is 31.7 secs total energy = -251.14639705 Ry Harris-Foulkes estimate = -251.14636576 Ry estimated scf accuracy < 0.00037524 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.22E-07, avg # of iterations = 4.9 total cpu time spent up to now is 39.1 secs total energy = -251.14651004 Ry Harris-Foulkes estimate = -251.14649971 Ry estimated scf accuracy < 0.00004035 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.76E-08, avg # of iterations = 2.6 total cpu time spent up to now is 45.4 secs total energy = -251.14651979 Ry Harris-Foulkes estimate = -251.14652128 Ry estimated scf accuracy < 0.00000669 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-08, avg # of iterations = 2.8 total cpu time spent up to now is 51.8 secs total energy = -251.14652147 Ry Harris-Foulkes estimate = -251.14652136 Ry estimated scf accuracy < 0.00000012 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-10, avg # of iterations = 3.0 total cpu time spent up to now is 58.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13725 PWs) bands (ev): -51.4174 -51.4174 -51.4174 -51.4174 -23.4484 -23.4484 -23.4475 -23.4475 -23.2725 -23.2725 -23.2717 -23.2717 -23.2664 -23.2664 -23.2653 -23.2653 -11.7128 -11.7128 -11.4251 -11.4251 -8.4779 -8.4779 -7.9134 -7.9134 -6.3637 -6.3637 -6.2586 -6.2586 -5.3257 -5.3257 -4.9783 -4.9783 -3.7062 -3.7062 -3.3779 -3.3779 -3.1154 -3.1154 -3.0070 -3.0070 -2.9318 -2.9318 -2.9290 -2.9290 -2.6354 -2.6354 -2.0888 -2.0888 -1.3847 -1.3847 -0.9704 -0.9704 3.7252 3.7252 4.9998 4.9998 5.1511 5.1511 5.5012 5.5012 5.6036 5.6036 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1998 ( 13659 PWs) bands (ev): -51.4174 -51.4174 -51.4173 -51.4173 -23.4480 -23.4480 -23.4476 -23.4476 -23.2722 -23.2722 -23.2719 -23.2719 -23.2661 -23.2661 -23.2655 -23.2655 -11.6471 -11.6471 -11.5039 -11.5039 -8.3391 -8.3391 -8.0587 -8.0587 -6.3297 -6.3297 -6.2765 -6.2765 -5.2490 -5.2490 -5.0769 -5.0769 -3.6903 -3.6903 -3.5411 -3.5411 -2.9461 -2.9461 -2.9410 -2.9410 -2.9354 -2.9354 -2.9129 -2.9129 -2.4780 -2.4780 -2.2106 -2.2106 -1.3653 -1.3653 -1.1553 -1.1553 3.9352 3.9352 4.5174 4.5174 5.2194 5.2194 5.4317 5.4317 5.6783 5.6783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2046-0.0000 ( 13671 PWs) bands (ev): -51.4174 -51.4174 -51.4173 -51.4173 -23.4483 -23.4483 -23.4475 -23.4475 -23.2724 -23.2724 -23.2717 -23.2717 -23.2664 -23.2664 -23.2653 -23.2653 -11.6845 -11.6845 -11.4303 -11.4303 -8.4218 -8.4218 -7.9703 -7.9703 -6.6785 -6.6785 -6.1653 -6.1653 -5.2719 -5.2719 -5.0016 -5.0016 -3.8107 -3.8107 -3.1634 -3.1634 -3.1305 -3.1305 -3.0378 -3.0378 -2.7982 -2.7982 -2.7805 -2.7805 -2.5933 -2.5933 -2.1353 -2.1353 -1.3742 -1.3742 -1.0569 -1.0569 3.9741 3.9741 5.0900 5.0900 5.1722 5.1722 5.3210 5.3210 5.7376 5.7376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2046 0.1998 ( 13659 PWs) bands (ev): -51.4174 -51.4174 -51.4174 -51.4174 -23.4481 -23.4481 -23.4476 -23.4476 -23.2722 -23.2722 -23.2718 -23.2718 -23.2661 -23.2661 -23.2655 -23.2655 -11.6254 -11.6254 -11.4987 -11.4987 -8.3160 -8.3160 -8.0924 -8.0924 -6.5478 -6.5478 -6.2917 -6.2917 -5.2095 -5.2095 -5.0748 -5.0748 -3.6761 -3.6761 -3.3680 -3.3680 -3.0799 -3.0799 -2.9385 -2.9385 -2.9086 -2.9086 -2.7682 -2.7682 -2.4141 -2.4141 -2.2107 -2.2107 -1.3397 -1.3397 -1.1747 -1.1747 4.2018 4.2018 4.7183 4.7183 5.0284 5.0284 5.2639 5.2639 5.7368 5.7368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4092 0.0000 ( 13644 PWs) bands (ev): -51.4174 -51.4174 -51.4173 -51.4173 -23.4483 -23.4483 -23.4474 -23.4474 -23.2724 -23.2724 -23.2717 -23.2717 -23.2663 -23.2663 -23.2652 -23.2652 -11.6527 -11.6527 -11.4389 -11.4389 -8.3447 -8.3447 -8.0484 -8.0484 -6.8617 -6.8617 -6.1938 -6.1938 -5.1955 -5.1955 -5.0471 -5.0471 -3.8940 -3.8940 -3.2325 -3.2325 -2.9819 -2.9819 -2.8283 -2.8283 -2.7644 -2.7644 -2.6659 -2.6659 -2.5404 -2.5404 -2.1926 -2.1926 -1.3823 -1.3823 -1.1368 -1.1368 4.3777 4.3777 4.9354 4.9354 5.1457 5.1457 5.2225 5.2225 5.7883 5.7883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4092 0.1998 ( 13622 PWs) bands (ev): -51.4174 -51.4174 -51.4173 -51.4173 -23.4481 -23.4481 -23.4476 -23.4476 -23.2722 -23.2722 -23.2718 -23.2718 -23.2660 -23.2660 -23.2655 -23.2655 -11.6018 -11.6018 -11.4950 -11.4950 -8.2843 -8.2843 -8.1365 -8.1365 -6.6914 -6.6914 -6.3579 -6.3579 -5.1578 -5.1578 -5.0834 -5.0834 -3.6955 -3.6955 -3.2577 -3.2577 -3.1718 -3.1718 -2.9769 -2.9769 -2.7370 -2.7370 -2.6627 -2.6627 -2.3541 -2.3541 -2.2196 -2.2196 -1.3280 -1.3280 -1.1913 -1.1913 4.6225 4.6225 4.8319 4.8319 4.8389 4.8389 4.9824 4.9824 5.9190 5.9190 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 13665 PWs) bands (ev): -51.4174 -51.4174 -51.4173 -51.4173 -23.4483 -23.4483 -23.4476 -23.4476 -23.2723 -23.2723 -23.2717 -23.2717 -23.2665 -23.2665 -23.2656 -23.2656 -11.6620 -11.6620 -11.4256 -11.4256 -8.4107 -8.4107 -7.9489 -7.9489 -6.2960 -6.2960 -6.2057 -6.2057 -5.5026 -5.5026 -5.2475 -5.2475 -3.6349 -3.6349 -3.2274 -3.2274 -3.1959 -3.1959 -3.1127 -3.1127 -3.0080 -3.0080 -2.7617 -2.7617 -2.7432 -2.7432 -2.2529 -2.2529 -1.3502 -1.3502 -1.0188 -1.0188 4.2076 4.2076 5.2868 5.2868 5.3717 5.3717 5.4476 5.4476 5.6990 5.6990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.1998 ( 13666 PWs) bands (ev): -51.4174 -51.4174 -51.4173 -51.4173 -23.4481 -23.4481 -23.4478 -23.4478 -23.2721 -23.2721 -23.2719 -23.2719 -23.2663 -23.2663 -23.2659 -23.2659 -11.6067 -11.6067 -11.4888 -11.4888 -8.3023 -8.3023 -8.0731 -8.0731 -6.2641 -6.2641 -6.2181 -6.2181 -5.4323 -5.4323 -5.3005 -5.3005 -3.6048 -3.6048 -3.4412 -3.4412 -3.1518 -3.1518 -3.0974 -3.0974 -2.9201 -2.9201 -2.7797 -2.7797 -2.5437 -2.5437 -2.3532 -2.3532 -1.3182 -1.3182 -1.1383 -1.1383 4.3823 4.3823 4.8876 4.8876 5.3108 5.3108 5.3211 5.3211 5.7731 5.7731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2046-0.0000 ( 13671 PWs) bands (ev): -51.4174 -51.4174 -51.4173 -51.4173 -23.4483 -23.4483 -23.4476 -23.4476 -23.2723 -23.2723 -23.2718 -23.2718 -23.2665 -23.2665 -23.2656 -23.2656 -11.6377 -11.6377 -11.4291 -11.4291 -8.3620 -8.3620 -7.9918 -7.9918 -6.5788 -6.5788 -6.1402 -6.1402 -5.4481 -5.4481 -5.2364 -5.2364 -3.7622 -3.7622 -3.3111 -3.3111 -3.0755 -3.0755 -3.0480 -3.0480 -2.9371 -2.9371 -2.6820 -2.6820 -2.6076 -2.6076 -2.2568 -2.2568 -1.3356 -1.3356 -1.0753 -1.0753 4.4221 4.4221 5.3267 5.3267 5.4924 5.4924 5.5164 5.5164 5.8674 5.8674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2046 0.1998 ( 13660 PWs) bands (ev): -51.4174 -51.4174 -51.4173 -51.4173 -23.4481 -23.4481 -23.4478 -23.4478 -23.2721 -23.2721 -23.2719 -23.2719 -23.2663 -23.2663 -23.2659 -23.2659 -11.5882 -11.5882 -11.4840 -11.4840 -8.2790 -8.2790 -8.0954 -8.0954 -6.4647 -6.4647 -6.2448 -6.2448 -5.3933 -5.3933 -5.2871 -5.2871 -3.6320 -3.6320 -3.3551 -3.3551 -3.2441 -3.2441 -3.0752 -3.0752 -2.8062 -2.8062 -2.6892 -2.6892 -2.4904 -2.4904 -2.3366 -2.3366 -1.3058 -1.3058 -1.1700 -1.1700 4.6437 4.6437 5.0719 5.0719 5.1692 5.1692 5.4424 5.4424 5.8653 5.8653 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4092 0.0000 ( 13674 PWs) bands (ev): -51.4174 -51.4174 -51.4173 -51.4173 -23.4483 -23.4483 -23.4476 -23.4476 -23.2723 -23.2723 -23.2718 -23.2718 -23.2665 -23.2665 -23.2656 -23.2656 -11.6106 -11.6106 -11.4351 -11.4351 -8.2962 -8.2962 -8.0520 -8.0520 -6.7479 -6.7479 -6.1769 -6.1769 -5.3750 -5.3750 -5.2418 -5.2418 -3.8597 -3.8597 -3.4225 -3.4225 -3.0776 -3.0776 -2.9973 -2.9973 -2.6644 -2.6644 -2.6022 -2.6022 -2.5265 -2.5265 -2.2701 -2.2701 -1.3383 -1.3383 -1.1244 -1.1244 4.7627 4.7627 5.3003 5.3003 5.5263 5.5263 5.5793 5.5793 5.9264 5.9264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4092 0.1998 ( 13658 PWs) bands (ev): -51.4174 -51.4174 -51.4173 -51.4173 -23.4481 -23.4481 -23.4478 -23.4478 -23.2722 -23.2722 -23.2719 -23.2719 -23.2663 -23.2663 -23.2658 -23.2658 -11.5681 -11.5681 -11.4804 -11.4804 -8.2481 -8.2481 -8.1262 -8.1262 -6.6014 -6.6014 -6.3142 -6.3142 -5.3428 -5.3428 -5.2840 -5.2840 -3.6814 -3.6814 -3.3781 -3.3781 -3.3106 -3.3106 -3.0147 -3.0147 -2.6002 -2.6002 -2.5370 -2.5370 -2.5133 -2.5133 -2.3379 -2.3379 -1.3050 -1.3050 -1.1950 -1.1950 5.0137 5.0137 5.0679 5.0679 5.1240 5.1240 5.5227 5.5227 6.0719 6.0719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 13654 PWs) bands (ev): -51.4174 -51.4174 -51.4173 -51.4173 -23.4482 -23.4482 -23.4480 -23.4480 -23.2720 -23.2720 -23.2718 -23.2718 -23.2667 -23.2667 -23.2663 -23.2663 -11.5485 -11.5485 -11.4559 -11.4559 -8.2439 -8.2439 -8.0643 -8.0643 -6.1676 -6.1676 -6.1301 -6.1301 -5.7117 -5.7117 -5.6213 -5.6213 -3.4517 -3.4517 -3.4420 -3.4420 -3.4311 -3.4311 -3.2018 -3.2018 -2.8176 -2.8176 -2.7299 -2.7299 -2.6082 -2.6082 -2.5871 -2.5871 -1.2629 -1.2629 -1.1397 -1.1397 5.1687 5.1687 5.3508 5.3508 5.3658 5.3658 5.6399 5.6399 5.9426 5.9426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.1998 ( 13643 PWs) bands (ev): -51.4173 -51.4173 -51.4173 -51.4173 -23.4482 -23.4482 -23.4480 -23.4480 -23.2720 -23.2720 -23.2718 -23.2718 -23.2666 -23.2666 -23.2664 -23.2664 -11.5246 -11.5246 -11.4782 -11.4782 -8.2159 -8.2159 -8.1269 -8.1269 -6.1411 -6.1411 -6.1208 -6.1208 -5.6660 -5.6660 -5.6159 -5.6159 -3.4603 -3.4603 -3.4430 -3.4430 -3.3602 -3.3602 -3.1743 -3.1743 -3.0928 -3.0928 -2.8937 -2.8937 -2.4794 -2.4794 -2.4368 -2.4368 -1.2251 -1.2251 -1.1508 -1.1508 4.9465 4.9465 5.0388 5.0388 5.5058 5.5058 5.6684 5.6684 5.8956 5.8956 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2046-0.0000 ( 13659 PWs) bands (ev): -51.4174 -51.4174 -51.4173 -51.4173 -23.4483 -23.4483 -23.4480 -23.4480 -23.2720 -23.2720 -23.2718 -23.2718 -23.2667 -23.2667 -23.2663 -23.2663 -11.5344 -11.5344 -11.4527 -11.4527 -8.2180 -8.2180 -8.0733 -8.0733 -6.3481 -6.3481 -6.1649 -6.1649 -5.6578 -5.6578 -5.5767 -5.5767 -3.5979 -3.5979 -3.5304 -3.5304 -3.4058 -3.4058 -3.3108 -3.3108 -2.6800 -2.6800 -2.6175 -2.6175 -2.4956 -2.4956 -2.4861 -2.4861 -1.2442 -1.2442 -1.1434 -1.1434 5.3518 5.3518 5.5367 5.5367 5.6717 5.6717 5.9049 5.9049 6.2086 6.2086 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2046 0.1998 ( 13643 PWs) bands (ev): -51.4173 -51.4173 -51.4173 -51.4173 -23.4482 -23.4482 -23.4480 -23.4480 -23.2720 -23.2720 -23.2719 -23.2719 -23.2666 -23.2666 -23.2664 -23.2664 -11.5132 -11.5132 -11.4723 -11.4723 -8.1965 -8.1965 -8.1247 -8.1247 -6.2863 -6.2863 -6.1912 -6.1912 -5.6316 -5.6316 -5.5900 -5.5900 -3.6672 -3.6672 -3.5914 -3.5914 -3.2931 -3.2931 -3.0715 -3.0715 -2.9244 -2.9244 -2.7333 -2.7333 -2.4442 -2.4442 -2.3981 -2.3981 -1.2413 -1.2413 -1.1873 -1.1873 5.2203 5.2203 5.2680 5.2680 5.6326 5.6326 6.0357 6.0357 6.1006 6.1006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4092 0.0000 ( 13650 PWs) bands (ev): -51.4174 -51.4174 -51.4173 -51.4173 -23.4482 -23.4482 -23.4480 -23.4480 -23.2720 -23.2720 -23.2719 -23.2719 -23.2666 -23.2666 -23.2664 -23.2664 -11.5192 -11.5192 -11.4505 -11.4505 -8.1852 -8.1852 -8.0891 -8.0891 -6.4745 -6.4745 -6.2357 -6.2357 -5.5970 -5.5970 -5.5352 -5.5352 -3.7133 -3.7133 -3.6254 -3.6254 -3.4318 -3.4318 -3.4052 -3.4052 -2.5704 -2.5704 -2.4311 -2.4311 -2.4290 -2.4290 -2.3750 -2.3750 -1.2360 -1.2360 -1.1464 -1.1464 5.4810 5.4810 5.8601 5.8601 6.0664 6.0664 6.2470 6.2470 6.2827 6.2828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4092 0.1998 ( 13678 PWs) bands (ev): -51.4174 -51.4174 -51.4174 -51.4174 -23.4482 -23.4482 -23.4481 -23.4481 -23.2721 -23.2721 -23.2720 -23.2720 -23.2666 -23.2666 -23.2664 -23.2664 -11.5012 -11.5012 -11.4668 -11.4668 -8.1737 -8.1737 -8.1256 -8.1256 -6.3996 -6.3996 -6.2749 -6.2749 -5.5899 -5.5899 -5.5692 -5.5692 -3.8083 -3.8083 -3.7186 -3.7186 -3.2728 -3.2728 -3.0323 -3.0323 -2.7284 -2.7284 -2.5720 -2.5720 -2.4054 -2.4054 -2.3833 -2.3833 -1.2601 -1.2601 -1.2182 -1.2182 5.5188 5.5188 5.5554 5.5554 5.8898 5.8898 6.2115 6.2115 6.6083 6.6084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -0.6245 ev ! total energy = -251.14652152 Ry Harris-Foulkes estimate = -251.14652152 Ry estimated scf accuracy < 5.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -206.92937634 Ry hartree contribution = 115.18446922 Ry xc contribution = -59.82891309 Ry ewald contribution = -99.57270131 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file NaB3H8.save init_run : 6.74s CPU 3.60s WALL ( 1 calls) electrons : 97.32s CPU 54.10s WALL ( 1 calls) Called by init_run: wfcinit : 5.96s CPU 3.12s WALL ( 1 calls) potinit : 0.30s CPU 0.16s WALL ( 1 calls) Called by electrons: c_bands : 82.32s CPU 46.00s WALL ( 8 calls) sum_band : 14.18s CPU 7.63s WALL ( 8 calls) v_of_rho : 0.14s CPU 0.08s WALL ( 9 calls) v_h : 0.01s CPU 0.01s WALL ( 9 calls) v_xc : 0.14s CPU 0.07s WALL ( 9 calls) newd : 0.44s CPU 0.25s WALL ( 9 calls) mix_rho : 0.12s CPU 0.07s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.33s CPU 0.18s WALL ( 306 calls) cegterg : 80.40s CPU 45.01s WALL ( 144 calls) Called by sum_band: sum_band:bec : 0.28s CPU 0.18s WALL ( 144 calls) addusdens : 0.29s CPU 0.20s WALL ( 8 calls) Called by *egterg: h_psi : 60.80s CPU 33.51s WALL ( 607 calls) s_psi : 2.87s CPU 1.52s WALL ( 607 calls) g_psi : 0.10s CPU 0.08s WALL ( 445 calls) cdiaghg : 9.97s CPU 6.05s WALL ( 589 calls) cegterg:over : 3.99s CPU 2.24s WALL ( 445 calls) cegterg:upda : 3.43s CPU 1.88s WALL ( 445 calls) cegterg:last : 0.84s CPU 0.56s WALL ( 144 calls) cdiaghg:chol : 0.58s CPU 0.35s WALL ( 589 calls) cdiaghg:inve : 0.32s CPU 0.21s WALL ( 589 calls) cdiaghg:para : 0.52s CPU 0.36s WALL ( 1178 calls) Called by h_psi: h_psi:vloc : 53.95s CPU 29.89s WALL ( 607 calls) h_psi:vnl : 6.54s CPU 3.47s WALL ( 607 calls) add_vuspsi : 3.08s CPU 1.63s WALL ( 607 calls) General routines calbec : 4.63s CPU 2.44s WALL ( 751 calls) fft : 0.24s CPU 0.15s WALL ( 263 calls) ffts : 0.11s CPU 0.04s WALL ( 68 calls) fftw : 62.28s CPU 34.17s WALL ( 121880 calls) interpolate : 0.15s CPU 0.08s WALL ( 68 calls) Parallel routines fft_scatter : 24.34s CPU 13.45s WALL ( 122211 calls) PWSCF : 1m47.27s CPU 1m 2.76s WALL This run was terminated on: 20:29:27 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=